3-bromo-1,1,1-trifluoro-2-methylpropane

C4H6BrF3 — CID 71756869

IUPAC3-bromo-1,1,1-trifluoro-2-methylpropane
SMILESCC(CBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3/c1-3(2-5)4(6,7)8/h3H,2H2,1H3
InChIKeyAANLYORBFNBDGG-UHFFFAOYSA-N
MW190.99 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-1,1,1-trifluoro-2-methylpropane

3-bromo-1,1,1-trifluoro-2-methylpropane (PubChem CID 71756869) has the molecular formula C4H6BrF3 and a molecular weight of 190.99 g/mol. Its IUPAC name is 3-bromo-1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound Name3-bromo-1,1,1-trifluoro-2-methylpropane
PubChem CID71756869
Molecular FormulaC4H6BrF3
Molecular Weight190.99 g/mol
Exact Mass189.96
IUPAC Name3-bromo-1,1,1-trifluoro-2-methylpropane
SMILESCC(CBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3/c1-3(2-5)4(6,7)8/h3H,2H2,1H3
InChIKeyAANLYORBFNBDGG-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.99
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1,1,1-trifluoro-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1-trifluoro-2-methylpropane?
The IUPAC name of 3-bromo-1,1,1-trifluoro-2-methylpropane (CID 71756869) is 3-bromo-1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for 3-bromo-1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for 3-bromo-1,1,1-trifluoro-2-methylpropane is CC(CBr)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1,1-trifluoro-2-methylpropane?
The InChIKey is AANLYORBFNBDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3/c1-3(2-5)4(6,7)8/h3H,2H2,1H3.
What are the key properties of 3-bromo-1,1,1-trifluoro-2-methylpropane?
3-bromo-1,1,1-trifluoro-2-methylpropane has a molecular weight of 190.99 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 71756869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).